CID 10198171

254737-29-6

Structural Information

Molecular Formula
C8H14O4S
SMILES
C(CC(CCC(=O)O)C(=O)O)CS
InChI
InChI=1S/C8H14O4S/c9-7(10)4-3-6(8(11)12)2-1-5-13/h6,13H,1-5H2,(H,9,10)(H,11,12)
InChIKey
FNLNSQHJKVQCBP-UHFFFAOYSA-N
Compound name
2-(3-sulfanylpropyl)pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

19
References

622
Patents

206.06128 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.06856 145.8
[M+Na]+ 229.05050 150.6
[M-H]- 205.05400 142.9
[M+NH4]+ 224.09510 163.4
[M+K]+ 245.02444 148.9
[M+H-H2O]+ 189.05854 140.7
[M+HCOO]- 251.05948 158.6
[M+CH3COO]- 265.07513 180.6
[M+Na-2H]- 227.03595 144.1
[M]+ 206.06073 148.5
[M]- 206.06183 148.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe